ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate

C17H36N2O2 — CID 63055477

IUPACethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCN(CC(C)C)CC(C)C)NC(C)C
InChIInChI=1S/C17H36N2O2/c1-8-21-17(20)16(18-15(6)7)9-10-19(11-13(2)3)12-14(4)5/h13-16,18H,8-12H2,1-7H3
InChIKeyODFNZNHLLIDLLQ-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.92
Rot. Bonds11

About ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate

ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate (PubChem CID 63055477) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
PubChem CID63055477
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Nameethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCN(CC(C)C)CC(C)C)NC(C)C
InChIInChI=1S/C17H36N2O2/c1-8-21-17(20)16(18-15(6)7)9-10-19(11-13(2)3)12-14(4)5/h13-16,18H,8-12H2,1-7H3
InChIKeyODFNZNHLLIDLLQ-UHFFFAOYSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[butan-2-yl(methyl)amino]-2-(propan-2-ylamino)butanoate
CID 63029192
ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate
CID 107870945
ethyl 3-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)propanoate
CID 78977501
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
ethyl 2-amino-4-[2-methoxyethyl(2-methylpropyl)amino]butanoate
CID 63053393
methyl 2-(propan-2-ylamino)-4-[propan-2-yl(propyl)amino]butanoate
CID 63028441
methyl 4-[ethyl(2-methylpropyl)amino]-2-(methylamino)butanoate
CID 63029585
ethyl 2-(6-methylheptan-2-ylamino)pentanoate
CID 83041097
ethyl 4-[ethyl(propyl)amino]-2-(methylamino)butanoate
CID 63028830
ethyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 55144911
ethyl 2-(ethylamino)-4-[ethyl(2-methylbutyl)amino]butanoate
CID 79482373
ethyl 4-[methyl(3-methylbutyl)amino]-2-(propylamino)butanoate
CID 63055201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate (CID 63055477) is ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCN(CC(C)C)CC(C)C)NC(C)C.
What is the InChIKey of ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate?
The InChIKey is ODFNZNHLLIDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-8-21-17(20)16(18-15(6)7)9-10-19(11-13(2)3)12-14(4)5/h13-16,18H,8-12H2,1-7H3.
What are the key properties of ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate?
ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate has a molecular weight of 300.49 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63055477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).